GENERAL INFO

Title: 000179367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 4 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1046.89772659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7895 -1.3940 -4.7698 5.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0149 -92.0888 -92.9177 8.6902 -16.6722 0.4984

JOB |

Energies

Energy Value Units
SCF Done: -1046.89773366 Eh
Zero-point correction 0.174426 Eh
Thermal correction to Energy 0.188991 Eh
Thermal correction to Enthalpy 0.189935 Eh
Thermal correction to Gibbs Free Energy 0.131389 Eh
Sum of electronic and zero-point Energies -1046.723308 Eh
Sum of electronic and thermal Energies -1046.708743 Eh
Sum of electronic and thermal Enthalpies -1046.707799 Eh
Sum of electronic and thermal Free Energies -1046.766345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7643 -1.3252 4.7987 5.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6345 -92.3038 -93.0930 -9.1646 -15.1958 -0.6416

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